tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate

C30H40N4O4 — CID 67641237

IUPACtert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H40N4O4/c1-20(2)17-25(31-16-15-21-11-7-6-8-12-21)27(35)34-28(36)26(33-29(37)38-30(3,4)5)18-22-19-32-24-14-10-9-13-23(22)24/h6-14,19-20,25-26,31-32H,15-18H2,1-5H3,(H,33,37)(H,34,35,36)/t25-,26-/m0/s1
InChIKeyAECNFZBNJRRTBD-UIOOFZCWSA-N
MW520.67 g/mol
LogP4.49
Rot. Bonds11

About tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67641237) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID67641237
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H40N4O4/c1-20(2)17-25(31-16-15-21-11-7-6-8-12-21)27(35)34-28(36)26(33-29(37)38-30(3,4)5)18-22-19-32-24-14-10-9-13-23(22)24/h6-14,19-20,25-26,31-32H,15-18H2,1-5H3,(H,33,37)(H,34,35,36)/t25-,26-/m0/s1
InChIKeyAECNFZBNJRRTBD-UIOOFZCWSA-N
XLogP4.49
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate (CID 67641237) is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AECNFZBNJRRTBD-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-20(2)17-25(31-16-15-21-11-7-6-8-12-21)27(35)34-28(36)26(33-29(37)38-30(3,4)5)18-22-19-32-24-14-10-9-13-23(22)24/h6-14,19-20,25-26,31-32H,15-18H2,1-5H3,(H,33,37)(H,34,35,36)/t25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-(2-phenylethylamino)pentanoyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67641237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).